N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide

C27H29N3O5S — CID 93014592

About N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 93014592) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 93014592
• Molecular Formula: C27H29N3O5S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.18
• IUPAC Name: N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1cc(C)cc(OCc2nc(C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3ccc4c(c3)OCO4)cs2)c1
• InChI: InChI=1S/C27H29N3O5S/c1-16-9-17(2)11-19(10-16)33-13-25-28-22(14-36-25)27(32)30-21-6-4-3-5-20(21)29-26(31)18-7-8-23-24(12-18)35-15-34-23/h7-12,14,20-21H,3-6,13,15H2,1-2H3,(H,29,31)(H,30,32)/t20-,21-/m1/s1
• InChIKey: WIPRSABSRARZDD-NHCUHLMSSA-N
• XLogP: 4.54
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 93014592) is N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide is Cc1cc(C)cc(OCc2nc(C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3ccc4c(c3)OCO4)cs2)c1.

What is the InChIKey of N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is WIPRSABSRARZDD-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-16-9-17(2)11-19(10-16)33-13-25-28-22(14-36-25)27(32)30-21-6-4-3-5-20(21)29-26(31)18-7-8-23-24(12-18)35-15-34-23/h7-12,14,20-21H,3-6,13,15H2,1-2H3,(H,29,31)(H,30,32)/t20-,21-/m1/s1.

What are the key properties of N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]-2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93014592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).